2-(3-methyl-4-nitrophenoxy)acetic acid

• ChemBase ID: 25661
• Molecular Formular: C9H9NO5
• Molecular Mass: 211.17146
• Monoisotopic Mass: 211.04807239
• SMILES: [N+](=O)(c1c(cc(OCC(=O)O)cc1)C)[O-]
• Canonical SMILES: OC(=O)COc1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO5/c1-6-4-7(15-5-9(11)12)2-3-8(6)10(13)14/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: ZCGFXEDUXQCHRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-4-nitrophenoxy)acetic acid
• IUPAC Traditional name: 3-methyl-4-nitrophenoxyacetic acid
• Synonyms: (3-Methyl-4-nitrophenoxy)acetic acid

Database IDs

• CAS Number: 85444-81-1
• MDL Number: MFCD03422206
• PubChem SID: 160988968
• PubChem CID: 3505429

CALCULATED PROPERTIES

• Acid pKa: 2.7268498
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8205037
• LogD (pH = 7.4): -1.739928
• Log P: 1.7469634
• Molar Refractivity: 49.9675 cm^3
• Polarizability: 18.98477 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false